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QCMP008. SPECTRA: Spectroscopic Constants of Diatomic
Molecules
by JosO(e,½) M. Lucas, Fernando Mota and
Juan J. Novoa, Dept. Química Física, Fac.
Química, Univ. Barcelona, Av. Diagonal 647,
08028 Barcelona, Spain
The SPECTRA program calculates, in an interactive way, the main spectroscopic constants for a diatomic molecule from its previously given potential energy curve. The curve is represented by a set of points distance-energy computed by any of the usual programs. The calculation can be done using one of the following models: (a) harmonic, (b) anharmonic, (c) Morse oscillator; and in all of them it is possible to choose between the rigid or nonrigid model for the rotor, by selecting the appropriate actions. FORTRAN 77 (Microsoft FORTRAN) Lines of Code: 1237 |